3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile

C16H12FN3O — CID 66414300

IUPAC3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(CO)c3cccnc32)c(F)c1
InChIInChI=1S/C16H12FN3O/c17-15-6-11(7-18)3-4-12(15)8-20-9-13(10-21)14-2-1-5-19-16(14)20/h1-6,9,21H,8,10H2
InChIKeyYQSBEZHOSLFJKX-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.59
Rot. Bonds3

About 3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile

3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile (PubChem CID 66414300) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
PubChem CID66414300
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(CO)c3cccnc32)c(F)c1
InChIInChI=1S/C16H12FN3O/c17-15-6-11(7-18)3-4-12(15)8-20-9-13(10-21)14-2-1-5-19-16(14)20/h1-6,9,21H,8,10H2
InChIKeyYQSBEZHOSLFJKX-UHFFFAOYSA-N
XLogP2.59
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile
CID 114485000
3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
CID 66415245
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66413713
[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 102856709
[1-[(2-bromophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66413921
[1-[(2-chlorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66414894
3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
CID 66412370
[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66415678
[1-[(3,4-dimethylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66414898
[1-[(3-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66416443
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66414492
(1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol
CID 66416644

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile (CID 66414300) is 3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(CO)c3cccnc32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is YQSBEZHOSLFJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-15-6-11(7-18)3-4-12(15)8-20-9-13(10-21)14-2-1-5-19-16(14)20/h1-6,9,21H,8,10H2.
What are the key properties of 3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 281.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66414300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).